Beljkas, M.; Zukic, S.; Mirjacic Martinovic, K.; Djuric, A.; Vuletic, A.; Corinne, J.; Hölzel, J.; Böttger, E.; Gajić, M.; Santibanez F, J.; Stark, H.; Živković, A.; Srdic-Rajic, T.; Arimondo, P.; Maran, U.; Nikolic, K.; Petkovic, M.; Oljacic, S. Molecular Docking, Machine Learning-Guided Design, Synthesis, and Biological Evaluation of Novel Multitarget HDAC/ROCK Inhibitors. ChemRxiv 2025.
Compound
| ID: | r233ts | |
|---|---|---|
| Name: | CHEMBL3700980 | |
| Description: | ||
| Labels: | Test, set | |
| CAS: | ||
| InChi Code: | InChI=1S/C32H34N6O3S/c33-20-23-6-2-7-28-25(23)11-13-38(28)32(40)37-12-3-8-27(37)21-4-1-5-22(18-21)30(39)35-31-34-26-10-9-24(19-29(26)42-31)36-14-16-41-17-15-36/h1-2,4-7,18,24,27H,3,8-17,19H2,(H,34,35,39)/t24-,27+/m0/s1 |
Properties
pIC50expROCK2: ROCK2 enzyme inhibition [-log(uM)]
| Value | Source or prediction |
|---|---|
| 8.54 |
experimental value |
| 8.58701999999997 |
RF-ROCK2: QSAR model for ROCK2 inhibition (Test set) |